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(1R)-(+)-trans-Isolimonene - ≥95.0% (sum of enantiomers, GC), high purity , CAS No.5113-87-1
Basic Description
Synonyms
(+)-trans-Isolimonene | CHEBI:90014 | TWCNAXRPQBLSNO-UWVGGRQHSA-N | (3R,6R)-3-methyl-6-prop-1-en-2-ylcyclohexene | Cyclohexene, 3-methyl-6-(1-methylethenyl)-, (3R-trans)- | EINECS 225-843-3 | (3r-trans)-3-methyl-6-(1-methylethenyl) cyclohexene | p-Mentha-
Specifications & Purity
≥95%(GC), sum of enantiomers
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Monoterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Menthane monoterpenoids
Alternative Parents
Monocyclic monoterpenoids Branched unsaturated hydrocarbons Cycloalkenes Unsaturated aliphatic hydrocarbons
Molecular Framework
Aliphatic homomonocyclic compounds
Substituents
P-menthane monoterpenoid - Monocyclic monoterpenoid - Branched unsaturated hydrocarbon - Cycloalkene - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
External Descriptors
Not available
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
IUPAC Name
(3R,6R)-3-methyl-6-prop-1-en-2-ylcyclohexene
INCHI
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,9-10H,1,5,7H2,2-3H3/t9-,10-/m0/s1
InChIKey
TWCNAXRPQBLSNO-UWVGGRQHSA-N
Smiles
CC1CCC(C=C1)C(=C)C
Isomeric SMILES
C[C@@H]1CC[C@H](C=C1)C(=C)C
WGK Germany
3
PubChem CID
78790
Molecular Weight
136.23
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°F)
102.2 °F
Flash Point(°C)
39 °C
Molecular Weight
136.230 g/mol
XLogP3
4.000
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
1
Exact Mass
136.125 Da
Monoisotopic Mass
136.125 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
153.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
2
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
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